N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 554815
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C14H17N7O/c1-4-21-12(16-8-17-21)10(3)18-13(22)11-9(2)19-14-15-6-5-7-20(11)14/h5-8,10H,4H2,1-3H3,(H,18,22)
• InChIKey: HYARIAZTEZXNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.737725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60258186
• LogD (pH = 7.4): -0.60246676
• Log P: -0.6024653
• 摩尔折射率: 94.4933 cm^3
• 极化性: 29.876904 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.8
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4